a1k12 / moleculetdaLinks
A framework for using topological data analysis to extract structure/symmetry from scientific systems.
☆25Updated 3 years ago
Alternatives and similar repositories for moleculetda
Users that are interested in moleculetda are comparing it to the libraries listed below
Sorting:
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆33Updated 2 weeks ago
- An ecosystem for digital reticular chemistry☆50Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- AIMNet-NSE model☆46Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- ☆34Updated 3 years ago
- A Reinforcement Framework for Inverse Design of MOFs☆30Updated last year
- The architector python package - for 3D metal complex design. C22085☆68Updated last month
- ☆30Updated 4 years ago
- ☆15Updated 4 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated 3 weeks ago
- ☆34Updated 2 months ago
- Mirror of http://zeoplusplus.org/☆10Updated 7 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆19Updated last year
- ☆51Updated last year
- Text mining synthesis information in metal organic framework☆13Updated 4 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 5 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- tmQM dataset files☆54Updated 6 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 9 months ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 4 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.